4,6,7-trimethyl-2-{4-[4-(pyridin-4-yl)piperidin-1-yl]piperidin-1-yl}quinazoline

• ChemBase ID: 775724
• Molecular Formular: C26H33N5
• Molecular Mass: 415.57372
• Monoisotopic Mass: 415.27359608
• SMILES: c1(nc2c(c(n1)C)cc(c(c2)C)C)N1CCC(N2CCC(CC2)c2ccncc2)CC1
• Canonical SMILES: Cc1cc2c(C)nc(nc2cc1C)N1CCC(CC1)N1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C26H33N5/c1-18-16-24-20(3)28-26(29-25(24)17-19(18)2)31-14-8-23(9-15-31)30-12-6-22(7-13-30)21-4-10-27-11-5-21/h4-5,10-11,16-17,22-23H,6-9,12-15H2,1-3H3
• InChIKey: NLPXEXLTXJZCJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6,7-trimethyl-2-{4-[4-(pyridin-4-yl)piperidin-1-yl]piperidin-1-yl}quinazoline
• IUPAC Traditional name: 4,6,7-trimethyl-2-{4-[4-(pyridin-4-yl)piperidin-1-yl]piperidin-1-yl}quinazoline
• Synonyms: 4-(4-pyridinyl)-1'-(4,6,7-trimethyl-2-quinazolinyl)-1,4'-bipiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.8882657
• LogD (pH = 7.4): 2.6421585
• Log P: 4.4504285
• Molar Refractivity: 127.9288 cm^3
• Polarizability: 49.630985 Å^3
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.5
• LOG S: -6.48
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 3